(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid

C15H21NO5 — CID 61145178

IUPAC(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)16-13(17)10-7-6-9(20-4)8-11(10)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyKRRFVBHTVZQEOZ-GFCCVEGCSA-N
MW295.34 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61145178) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61145178
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)16-13(17)10-7-6-9(20-4)8-11(10)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyKRRFVBHTVZQEOZ-GFCCVEGCSA-N
XLogP1.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
(2R)-2-[(3-methoxypyridine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 105063303
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
2-[(2,4-dimethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 62480344
2,4-dimethoxy-N-[(1S)-1-phenylethyl]benzamide
CID 814199
N-(3-hydroxy-2-methylbutan-2-yl)-2,4-dimethoxybenzamide
CID 115884461
N-(1-hydroxy-4-methylpentan-3-yl)-2,4-dimethoxybenzamide
CID 103750968
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61145178) is (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid is COc1ccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is KRRFVBHTVZQEOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)16-13(17)10-7-6-9(20-4)8-11(10)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61145178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).